Design of low band gap polymers employing density functional theory - Hybrid functionals ameliorate band gap problem

Journal of Computational Chemistry

Volumn 18, Issue 15, 1997, Pages 1943-1953

  Salzner, U ^a   Lagowski, J B ^a   Pickup, P G ^a   Poirier, R A ^a  

^a MEMORIAL UNIVERSITY OF NEWFOUNDLAND   (Canada)

Author keywords

Band gap problem; Conducting polymers; Density functional theory; Hybrid functional; Ionization potentials and electron affinities

Indexed keywords

EID: 0001445534     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19971130)18:15<1943::AID-JCC9>3.0.CO;2-O     Document Type: Article

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